methyl 2-[(pyridin-3-ylcarbonylamino)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: methyl 2-[(pyridin-3-ylcarbonylamino)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-[(pyridine-3-carbonylamino)carbamothioylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[[[oxo(3-pyridinyl)methyl]hydrazo]-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[(pyridine-3-carbonylamino)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-(nicotinamidothiocarbamoylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C17H18N4O3S2 MolecularWeight: 390.47982

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC2=C1CCCC2)NC(=S)NNC(=O)C3=CN=CC=C3

Isomeric SMILES

COC(=O)C1=C(SC2=C1CCCC2)NC(=S)NNC(=O)C3=CN=CC=C3

InChI

InChI=1S/C17H18N4O3S2/c1-24-16(23)13-11-6-2-3-7-12(11)26-15(13)19-17(25)21-20-14(22)10-5-4-8-18-9-10/h4-5,8-9H,2-3,6-7H2,1H3,(H,20,22)(H2,19,21,25)